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Molecule
Trimeprazine Tartrate
CAS: 4330-99-8 · C22H28N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4330-99-8
- Molecular Formula
- C22H28N2O6S
- Molecular Mass
- 448.54 g/mol
Identifiers
CAS Registry Number
4330-99-8
SMILES
CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
ZEEPCWVFSHMOPI-LREBCSMRSA-N
InChI
InChI=1S/C18H22N2S.C4H6O6/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
Names and Synonyms
- Trimeprazine Tartrate Synonym
- 10H-Phenothiazine-10-propanamine, N,N,β-trimethyl-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) Synonym
- Phenothiazine, 10-[3-(dimethylamino)-2-methylpropyl]-, tartrate (2:1) Synonym
- 10H-Phenothiazine-10-propanamine, N,N,β-trimethyl-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (2:1) Synonym
- 10-(3-Dimethylamino-2-methylpropyl)phenothiazine tartrate Synonym
- Trimeprazine tartrate Synonym
- Vallergan Synonym
- Theralene Synonym
- Alimemazine tartrate Synonym
- Temaril Synonym
- Panectyl Synonym
- Vanectyl Synonym
- Repeltin Synonym
- Temaril 16 Synonym
- NSC 17475 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.54 g/mol | CAS Common Chemistry |
| 448.54100000000017 g/mol | RDKit | |
| 448.541 g/mol | RDKit | |
| 450.427 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(C)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H22N2S.C4H6O6/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZEEPCWVFSHMOPI-LREBCSMRSA-N | CAS Common Chemistry |
| Name | Trimeprazine tartrate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 121.54 Ų | RDKit |
| 121.08 Ų | chempirical lib | |
| LogP | 2.3643999999999994 | RDKit |
| 2.3644 | RDKit | |
| Molar Refractivity | 119.01620000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 448.1668076159998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 448.54 g/mol. Edit any field — others recompute live.
